N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide

C50H33N3O2 — CID 170423799

IUPACN'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccc2ccccc2c1)c1cccc2oc3ccccc3c12)c1cccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c12
InChIInChI=1S/C50H33N3O2/c1-51-49(40-19-10-23-46-48(40)42-30-38(26-27-44(42)55-46)37-17-9-16-36(29-37)33-12-3-2-4-13-33)53-50(52-31-32-24-25-34-14-5-6-15-35(34)28-32)41-20-11-22-45-47(41)39-18-7-8-21-43(39)54-45/h2-30H,1,31H2/b52-50+,53-49+
InChIKeyWRSRVNFLHWFWRE-REZPALNISA-N
MW707.83 g/mol
LogP13.07
Rot. Bonds6

About N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide

N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide (PubChem CID 170423799) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
PubChem CID170423799
Molecular FormulaC50H33N3O2
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC NameN'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccc2ccccc2c1)c1cccc2oc3ccccc3c12)c1cccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c12
InChIInChI=1S/C50H33N3O2/c1-51-49(40-19-10-23-46-48(40)42-30-38(26-27-44(42)55-46)37-17-9-16-36(29-37)33-12-3-2-4-13-33)53-50(52-31-32-24-25-34-14-5-6-15-35(34)28-32)41-20-11-22-45-47(41)39-18-7-8-21-43(39)54-45/h2-30H,1,31H2/b52-50+,53-49+
InChIKeyWRSRVNFLHWFWRE-REZPALNISA-N
XLogP13.07
TPSA63.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365
N'-(N-benzyl-C-phenanthren-2-ylcarbonimidoyl)-8-cyclohepta-1,4,6-trien-1-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 167008222
N-[(methylideneamino)-[3-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)phenyl]phenyl]methylidene]-N'-(naphthalen-1-ylmethyl)naphthalene-1-carboximidamide
CID 142293865
N'-(N-benzyl-C-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
5-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-18-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 118148546
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
5-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427327

Frequently Asked Questions

What is the IUPAC name of N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide?
The IUPAC name of N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide (CID 170423799) is N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide?
The canonical SMILES for N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide is C=N/C(=N/C(=N/Cc1ccc2ccccc2c1)c1cccc2oc3ccccc3c12)c1cccc2oc3ccc(-c4cccc(-c5ccccc5)c4)cc3c12.
What is the InChIKey of N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide?
The InChIKey is WRSRVNFLHWFWRE-REZPALNISA-N. The full InChI is InChI=1S/C50H33N3O2/c1-51-49(40-19-10-23-46-48(40)42-30-38(26-27-44(42)55-46)37-17-9-16-36(29-37)33-12-3-2-4-13-33)53-50(52-31-32-24-25-34-14-5-6-15-35(34)28-32)41-20-11-22-45-47(41)39-18-7-8-21-43(39)54-45/h2-30H,1,31H2/b52-50+,53-49+.
What are the key properties of N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide?
N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide has a molecular weight of 707.83 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-dibenzofuran-1-yl-N-(naphthalen-2-ylmethyl)carbonimidoyl]-N-methylidene-8-(3-phenylphenyl)dibenzofuran-1-carboximidamide is sourced from PubChem (CID 170423799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).